MMsINC Database Search


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MMsINC code: MMs00077694

Type: Tautomer
Formula: C₁₅H₁₃N₅

SMILES:

n1c(c2c(nc1NC(N)=N)cccc2)-c1ccccc1

InChI:

InChI=1/C15H13N5/c16-14(17)20-15-18-12-9-5-4-8-11(12)13(19-15)10-6-2-1-3-7-10/h1-9H,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8513 kcal/mol

Physical Properties
Molecular Weight: 263.304 g/mol	logS: -5.4814	SlogP: 2.60217	Reactive groups: 0

Topological Properties
Globularity: 0.03179	Sterimol/B1: 2.78625	Sterimol/B2: 2.96701	Sterimol/B3: 3.45482
Sterimol/B4: 7.54519	Sterimol/L: 14.3707

Surface and Volume Properties
Accessible surface: 484.411	Positive charged surface: 301.784	Negative charged surface: 174.991	Volume: 252.375
Hydrophobic surface: 310.474	Hydrophilic surface: 173.937

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00077693
ASINEX-ZINC00117802